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38 #ifndef INTEGRALS_2EL_J_MM_UTILS_HEADER
39 #define INTEGRALS_2EL_J_MM_UTILS_HEADER
Treal template_blas_sqrt(Treal x)
const MMLimitTable & GetMMLimitTable() const
Definition: integral_info.h:110
ergo_real get_min_distance_from_point_to_box(const ergo_real *boxCenterCoords, ergo_real halfwidth, const ergo_real *point)
Definition: box_system.cc:333
Utility functions related to multipole method, used in construction of the Coulomb matrix J.
int create_list_of_multipoles_for_box(const IntegralInfo &integralInfo, const distr_org_struct &org, multipole_struct_small *result_multipoleList)
Definition: integrals_2el_J_mm_utils.cc:120
Definition: basisinfo.h:50
int monomialIndex
Definition: organize_distrs.h:67
Definition: organize_distrs.h:121
std::vector< minimal_distr_struct > minimalDistrList
Definition: organize_distrs.h:122
#define MAX_MULTIPOLE_DEGREE_BASIC
Definition: multipole_prep.h:48
int create_list_of_multipoles_for_box(const IntegralInfo &integralInfo, const distr_org_struct &org, multipole_struct_small *result_multipoleList)
Definition: integrals_2el_J_mm_utils.cc:120
#define LOG_CAT_ERROR
Definition: output.h:47
ergo_real centerCoords[3]
Definition: multipole_prep.h:53
ergo_real centerCoords[3]
x0, y0, z0
Definition: basisinfo.h:54
double ergo_real
Definition: realtype.h:69
std::vector< batch_struct > batchList
Definition: organize_distrs.h:125
BoxSystem class representing a hierarchical data structure of boxes in 3D space (an oct-tree).
Definition: organize_distrs.h:51
int check_if_multipoles_can_be_used(const IntegralInfo &integralInfo, ergo_real threshold, const ergo_real *boxCenterCoords_1, const ergo_real *boxCenterCoords_2, ergo_real boxWidth, const distr_org_struct &org_1, const distr_org_mm_struct &org_mm_1, const distr_org_struct &org_2, const distr_org_mm_struct &org_mm_2)
Definition: integrals_2el_J_mm_utils.cc:44
int check_if_multipoles_can_be_used(const IntegralInfo &integralInfo, ergo_real threshold, const ergo_real *boxCenterCoords_1, const ergo_real *boxCenterCoords_2, ergo_real boxWidth, const distr_org_struct &org_1, const distr_org_mm_struct &org_mm_1, const distr_org_struct &org_2, const distr_org_mm_struct &org_mm_2)
Definition: integrals_2el_J_mm_utils.cc:44
ergo_real centerCoords[3]
Definition: organize_distrs.h:55
Treal template_blas_fabs(Treal x)
Definition: organize_distrs_mm.h:46
Definition: organize_distrs.h:65
#define MAX_MULTIPOLE_DEGREE
Definition: multipole_prep.h:45
std::vector< distr_group_struct > groupList
Definition: organize_distrs.h:123
std::vector< cluster_struct > clusterList
Definition: organize_distrs.h:124
Definition: organize_distrs.h:72
monomial_info_struct monomial_info
Definition: integral_info.h:105
int distrCount
Definition: organize_distrs.h:53
ergo_real maxMomentVectorNormForDistrsList[MAX_MULTIPOLE_DEGREE_BASIC+1]
Definition: organize_distrs_mm.h:52
int iz
Definition: monomial_info.h:54
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:94
int noOfGroups
Definition: organize_distrs.h:76
multipole_struct_large multipole
Definition: organize_distrs_mm.h:51
Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
Definition: organize_distrs.h:103
ergo_real coeff
Definition: organize_distrs.h:68
int iy
Definition: monomial_info.h:53
#define LOG_AREA_INTEGRALS
Definition: output.h:60
int compute_multipole_moments(const IntegralInfo &integralInfo, const DistributionSpecStruct *distr, multipole_struct_small *result)
Definition: multipole.cc:49
Definition: multipole_prep.h:62
char monomialInts[4]
nx, ny, nz
Definition: basisinfo.h:55
int get_minimum_multipole_degree_needed(ergo_real distance, const multipole_struct_large *boxMultipole, int maxDegreeForDistrs, const ergo_real *maxMomentVectorNormForDistrsList, ergo_real threshold) const
Definition: mm_limit_table.cc:220
ergo_real coeff
Coefficient A.
Definition: basisinfo.h:51
Code for organizing a given set of primitive Gaussian distributions (typically coming from basis func...
int startIndex
Definition: organize_distrs.h:52
Data data
Definition: organize_distrs_mm.h:56
static ergo_real distance(const ergo_real *a, const ergo_real *b)
Coomputes distance between two points, they do not need to be of the Vector3D type.
Definition: dft_common.cc:526
int clusterStartIndex
Definition: organize_distrs.h:104
monomial_struct * monomial_list
Definition: monomial_info.h:60
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
int ix
Definition: monomial_info.h:52
int noOfClusters
Definition: organize_distrs.h:105
ergo_real maxDistanceOutsideBox
Definition: organize_distrs.h:136
ergo_real exponent
Definition: organize_distrs.h:56
ergo_real exponent
exponent alfa
Definition: basisinfo.h:52
Data data
Definition: organize_distrs.h:140
Code for organizing a given set of primitive Gaussian distributions (typically coming from basis func...
int groupStartIndex
Definition: organize_distrs.h:75